Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 330.23559999999975 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6616,-2.3396,.6877;1.9643,2.3499,-.3159;3.1295,-.1896,-.327;-4.7693,-.9004,-.5125;-4.575,1.4567,-.9744;-3.3915,-1.9135,1.1305;-6.1209,.1251,-2.1333;1.8497,-.0002,.1719;-.7243,.3812,1.1776;-2.1009,.5849,1.7139;1.1302,-1.0838,.6758;1.2823,1.2739,.1707;-.1569,-.893,1.1786;-.0048,1.4646,.6735;-3.1941,.4337,.6752;4.0178,-1.1495,.0979;3.7135,.5502,-1.3281;-3.796,-.7617,.4116;5.1747,-1.0178,-.6378;4.9821,.0575,-1.5402;.9622,-3.3447,-.0424;2.212,3.4223,.59;-3.6078,1.5231,-.0361;1.9572,-4.3637,-.5556;3.5094,4.1017,.2071;-5.1049,.2325,-1.1587;-2.2777,-.0775,2.5708;-2.1734,1.588,2.1593;-.6899,-1.7332,1.611;-.4519,2.4556,.6651;3.8331,-1.8117,.9315;3.197,1.3168,-1.8878;6.0651,-1.6201,-.5247;5.6848,.4226,-2.2759;.242,-3.8312,.6242;.4202,-2.9109,-.8921;1.3852,4.1381,.5272;2.2872,3.0583,1.6224;-3.1825,2.5099,.1111;1.4504,-5.164,-1.1021;2.6862,-3.8895,-1.221;2.5215,-4.8036,.2732;4.3449,3.3959,.2617;3.4657,4.4639,-.8253;3.7187,4.9463,.8694;-3.467,-1.8439,2.1401;-2.515,-2.3174,.8207;-6.5488,-.7737,-2.3081;-6.4071,.9478,-2.6456; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 17 19 19 20 21 21 21 22 22 22 23 24 24 24 25 25 25 11 21 12 22 8 16 17 18 26 23 26 18 46 47 26 48 49 11 12 10 13 14 15 27 28 13 14 29 30 18 23 19 31 20 32 20 33 34 24 35 36 25 37 38 39 40 41 42 43 44 45 1.3637 1.4256 1.3637 1.4255 1.3866 1.3751 1.375 1.3493 1.3467 1.3492 1.3466 1.4167 1.0148 1.0136 1.412 1.0107 1.0105 1.3949 1.3947 1.4914 1.3948 1.3948 1.5155 1.0974 1.0999 1.3949 1.3949 1.0849 1.0872 1.3641 1.3652 1.3773 1.0805 1.3773 1.0806 1.4169 1.0809 1.0809 1.5139 1.0953 1.0972 1.5138 1.0954 1.0973 1.0846 1.0936 1.095 1.0949 1.0951 1.095 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 11 12 8 8 16 18 23 18 18 46 26 26 48 3 3 11 10 10 13 9 9 9 15 15 27 1 1 8 2 2 8 9 9 11 9 9 12 10 10 18 3 3 19 3 3 20 4 4 6 16 16 20 17 17 19 1 1 1 24 24 35 2 2 2 25 25 37 5 5 15 21 21 21 40 40 41 22 22 22 43 43 44 4 4 5 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 21 22 16 17 17 26 26 46 47 47 48 49 49 11 12 12 13 14 14 15 27 28 27 28 28 8 13 13 8 14 14 11 29 29 12 30 30 18 23 23 19 31 31 20 32 32 6 15 15 20 33 33 19 34 34 24 35 36 35 36 36 25 37 38 37 38 38 15 39 39 40 41 42 41 42 42 43 44 45 44 45 45 5 7 7 116.9756 116.983 125.4778 125.4852 109.0369 114.9557 114.9617 115.3303 114.5682 113.3123 119.4503 119.4583 121.0914 119.996 119.9968 120.0072 120.0004 120.001 119.9986 113.9373 110.3076 109.3308 111.0223 108.7215 102.924 121.1668 118.841 119.9923 121.1741 118.8294 119.9966 120.0025 120.5249 119.4093 120.003 119.9106 120.0842 122.5581 119.7391 117.7028 108.1073 123.7626 127.8991 108.1105 123.7657 127.897 118.0297 122.7333 119.2369 107.3722 125.644 126.9757 107.3731 125.6452 126.9735 109.0095 108.9077 111.1117 109.8468 109.1634 108.7898 109.0156 108.9053 111.117 109.8237 109.1561 108.8107 122.7039 114.8521 122.444 110.9407 110.6141 110.6443 108.7695 108.8499 106.9084 110.6115 110.6557 110.9465 106.8974 108.7583 108.8566 126.9426 116.5211 116.5363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 21 21 11 11 11 22 22 12 12 12 16 16 17 17 8 8 17 17 8 8 16 16 26 26 18 18 26 26 23 23 46 46 47 47 48 48 49 49 3 3 12 12 3 3 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 9 9 27 27 28 28 1 1 8 8 2 2 8 8 10 10 23 23 10 10 18 18 3 3 31 31 3 3 32 32 16 16 33 33 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 21 21 21 12 12 22 22 22 8 8 8 8 16 16 16 16 17 17 17 17 18 18 26 26 23 23 26 26 18 18 18 18 26 26 26 26 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 8 13 24 35 36 8 14 25 37 38 11 12 11 12 19 31 19 31 20 32 20 32 6 15 5 7 15 39 4 7 4 15 4 15 4 5 4 5 1 13 1 13 2 14 2 14 15 27 28 15 27 28 11 29 11 29 12 30 12 30 18 23 18 23 18 23 9 29 9 29 9 30 9 30 4 6 4 6 5 39 5 39 20 33 20 33 19 34 19 34 17 34 17 34 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -119.9723 59.9896 149.4044 -90.7559 29.06 -119.9911 59.9983 149.4 -90.7861 29.0574 -29.9912 149.9639 149.8579 -30.187 179.9183 -5.2213 0.0483 174.9087 -179.9094 -5.0012 -0.0393 174.8688 -179.9781 -0.0012 0.0051 -179.9869 0.0127 -179.9813 -0.0107 179.9814 -122.9293 57.093 102.8184 -77.1593 -0.0562 179.9509 -179.9532 0.0539 -0.0866 179.952 179.9583 -0.0031 0.0365 -179.9528 179.9916 0.0023 -89.9936 35.6527 148.1442 89.9281 -144.4256 -31.9341 179.9382 -2.973 0.0165 177.1053 -179.939 -0.4773 -0.0174 179.4444 89.982 -90.0053 -35.2857 144.727 -147.8199 32.1928 -179.9686 2.9101 -0.0063 -177.1276 -179.9816 0.5576 0.0079 -179.4529 -179.984 -0.0073 0.0035 179.9802 179.9782 -0.0283 -0.0097 179.9838 -0.038 178.9812 -174.6224 4.3968 0.0152 179.0275 -174.6198 4.3924 0.0141 -178.9812 -178.9883 2.0165 178.6738 -60.527 57.753 59.4168 -179.7841 -61.5041 -59.7899 61.0093 179.2893 -60.5327 57.7392 178.6801 -179.7768 -61.5049 59.4359 61.0093 179.2812 -59.7779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 49 1.00e+00 60 F Berny optimization. local minimum Step number 55 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00204 0.00349 0.00467 0.00517 0.00579 0.00667 0.00943 0.01125 0.01247 0.01535 0.01593 0.01645 0.01724 0.01900 0.01964 0.01974 0.01989 0.02071 0.02105 0.02140 0.02144 0.02166 0.02198 0.02222 0.02260 0.02272 0.02296 0.02410 0.02420 0.02512 0.02620 0.02923 0.04625 0.05048 0.05174 0.05363 0.05467 0.05515 0.05704 0.05710 0.05775 0.05836 0.05837 0.05853 0.06432 0.10378 0.11058 0.11186 0.11228 0.13097 0.13597 0.13730 0.14133 0.14983 0.15775 0.15916 0.15991 0.15994 0.16000 0.16000 0.16000 0.16002 0.16003 0.16013 0.16025 0.16050 0.16104 0.16176 0.21801 0.21960 0.22010 0.22139 0.22788 0.23006 0.23379 0.23590 0.23744 0.24177 0.24725 0.24859 0.25007 0.25066 0.25132 0.25242 0.25546 0.25943 0.29009 0.30133 0.30968 0.31047 0.31896 0.33530 0.33780 0.33982 0.33985 0.34109 0.34160 0.34207 0.34227 0.34239 0.34244 0.34249 0.34398 0.34408 0.34612 0.35349 0.35547 0.35885 0.35888 0.35924 0.35983 0.36421 0.38765 0.40267 0.41413 0.41816 0.43032 0.43377 0.43653 0.44501 0.45042 0.45359 0.45431 0.45862 0.45943 0.46350 0.46535 0.47186 0.47715 0.47777 0.49315 0.49902 0.49933 0.50841 0.52464 0.52978 0.54444 0.55205 0.56238 0.57745 -5.38209878e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.56466 2.71666 2.56541 2.71638 2.69236 2.60889 2.60885 2.53516 2.54075 2.53808 2.54290 2.58169 1.90865 1.90951 2.59286 1.90755 1.90758 2.65653 2.66355 2.88397 2.64247 2.64350 2.85502 2.07349 2.07291 2.65308 2.64517 2.04662 2.04537 2.68870 2.61903 2.60407 2.04058 2.60408 2.04058 2.69670 2.04389 2.04389 2.86649 2.07305 2.07324 2.86646 2.07303 2.07312 2.06051 2.06679 2.06655 2.06656 2.06659 2.06659 2.06682 2.07720 2.07507 2.19143 2.19115 1.90060 2.04042 2.00194 2.07257 2.01928 2.01765 2.02810 2.02163 2.02307 2.09645 2.09657 2.09016 2.08924 2.09395 2.09988 2.01040 1.89373 1.89646 1.91933 1.88640 1.85085 2.02316 2.16833 2.09170 2.01873 2.16943 2.09502 2.09561 2.08468 2.10282 2.09394 2.08248 2.10676 2.14390 2.13834 2.00035 1.88941 2.09965 2.29413 1.88943 2.09967 2.29408 2.03366 2.12928 2.11942 1.87268 2.19452 2.21599 1.87265 2.19455 2.21598 1.87393 1.91255 1.91239 1.93806 1.93867 1.88824 1.87461 1.91221 1.91222 1.93841 1.93860 1.88778 2.18353 2.02140 2.07823 1.91445 1.93393 1.93373 1.89255 1.89249 1.89568 1.93414 1.93396 1.91436 1.89558 1.89236 1.89243 2.21085 2.03297 2.03866 -3.13748 0.00292 3.13785 -1.03869 1.03058 3.13930 -0.00089 3.14062 -1.03529 1.03312 -1.45522 1.68895 1.68668 -1.45233 -3.14132 -0.00016 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1.87393 1.91255 1.91239 1.93806 1.93867 1.88824 1.87461 1.91221 1.91222 1.93841 1.93860 1.88778 2.18353 2.02140 2.07823 1.91445 1.93393 1.93373 1.89255 1.89249 1.89568 1.93414 1.93396 1.91436 1.89558 1.89236 1.89243 2.21085 2.03297 2.03866 -3.13748 0.00292 3.13785 -1.03869 1.03058 3.13929 -0.00089 3.14063 -1.03528 1.03312 -1.45518 1.68899 1.68673 -1.45229 -3.14132 -0.00016 0.00000 3.14117 -3.14152 -0.00024 0.00034 -3.14157 3.09715 -0.00133 -0.00057 3.09931 0.00193 -3.13203 0.00033 -3.09943 2.76136 -0.42309 0.24476 -2.93968 0.36322 -2.81586 2.82761 -0.35146 -0.00104 -3.14149 3.13799 -0.00246 -0.00611 3.13413 3.13805 -0.00489 -2.26215 -0.10256 1.90240 0.89617 3.05576 -1.22247 -3.12316 0.00581 0.00166 3.13062 3.11573 -0.02738 -0.00904 3.13104 1.15479 -2.02595 -0.99122 2.11123 -3.00432 0.09813 -3.13626 0.01809 0.00409 -3.12474 -3.13242 0.01070 0.01064 -3.12942 3.10850 0.01212 0.00321 -3.09317 -3.10900 0.02473 -0.00358 3.13015 -0.00034 3.14119 -3.14144 0.00009 -0.00054 3.14109 3.14141 -0.00014 0.00054 -3.14109 -3.14098 0.00057 3.14072 -1.05351 1.05196 1.05027 3.13923 -1.03848 -1.05187 1.03708 -3.14063 -1.05378 1.05186 3.14062 3.13875 -1.03879 1.04997 1.03700 -3.14055 -1.05179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000148 0.000022 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.017826e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 17 19 19 20 21 21 21 22 22 22 23 24 24 24 25 25 25 11 21 12 22 8 16 17 18 26 23 26 18 46 47 26 48 49 11 12 10 13 14 15 27 28 13 14 29 30 18 23 19 31 20 32 20 33 34 24 35 36 25 37 38 39 40 41 42 43 44 45 1.3572 1.4376 1.3576 1.4374 1.4247 1.3806 1.3805 1.3415 1.3445 1.3431 1.3456 1.3662 1.01 1.0105 1.3721 1.0094 1.0094 1.4058 1.4095 1.5261 1.3983 1.3989 1.5108 1.0972 1.0969 1.404 1.3998 1.083 1.0824 1.4228 1.3859 1.378 1.0798 1.378 1.0798 1.427 1.0816 1.0816 1.5169 1.097 1.0971 1.5169 1.097 1.097 1.0904 1.0937 1.0936 1.0936 1.0936 1.0936 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 11 12 8 8 16 18 23 18 18 46 26 26 48 3 3 11 10 10 13 9 9 9 15 15 27 1 1 8 2 2 8 9 9 11 9 9 12 10 10 18 3 3 19 3 3 20 4 4 6 16 16 20 17 17 19 1 1 1 24 24 35 2 2 2 25 25 37 5 5 15 21 21 21 40 40 41 22 22 22 43 43 44 4 4 5 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 21 22 16 17 17 26 26 46 47 47 48 49 49 11 12 12 13 14 14 15 27 28 27 28 28 8 13 13 8 14 14 11 29 29 12 30 30 18 23 23 19 31 31 20 32 32 6 15 15 20 33 33 19 34 34 24 35 36 35 36 36 25 37 38 37 38 38 15 39 39 40 41 42 41 42 42 43 44 45 44 45 45 5 7 7 119.0149 118.8925 125.5595 125.5439 108.8966 116.9075 114.7025 118.7493 115.6963 115.603 116.2014 115.8307 115.9133 120.1177 120.1249 119.7573 119.7044 119.9742 120.3145 115.1872 108.5025 108.6591 109.9697 108.083 106.0459 115.9184 124.2361 119.8455 115.6648 124.2991 120.036 120.0698 119.4434 120.4828 119.9742 119.3176 120.7082 122.8363 122.5179 114.6115 108.2553 120.3009 131.4439 108.2564 120.3025 131.441 116.5201 121.9986 121.4339 107.2966 125.7365 126.9669 107.2951 125.7386 126.9663 107.3681 109.5813 109.5718 111.0427 111.0774 108.1882 107.4071 109.5618 109.5621 111.0627 111.0735 108.1619 125.1069 115.8177 119.074 109.69 110.8063 110.7948 108.4352 108.4319 108.6142 110.8181 110.8075 109.6849 108.6088 108.424 108.4282 126.6726 116.4808 116.8065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 21 21 11 11 11 22 22 12 12 12 16 16 17 17 8 8 17 17 8 8 16 16 26 26 18 18 26 26 23 23 46 46 47 47 48 48 49 49 3 3 12 12 3 3 11 11 13 13 13 14 14 14 10 10 14 14 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-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.23559999999975 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0.14359 0.14850 0.15208 0.15305 0.15670 0.16230 0.16646 0.17042 0.17116 0.17313 0.17538 0.17675 0.17996 0.18422 0.19519 0.19671 0.20409 0.20459 0.22544 0.23038 0.23955 0.24321 0.24745 0.24951 0.26712 0.27689 0.28344 0.30344 0.31786 0.32673 0.33841 0.34129 0.35491 0.36394 0.36958 0.38520 0.38848 0.41804 0.42473 0.44782 0.46483 0.46805 0.48388 0.48961 0.50813 0.51425 0.52217 0.52784 0.53248 0.53716 0.54051 0.54164 0.54298 0.54977 0.56016 0.56291 0.56637 0.57161 0.57508 0.57974 0.58767 0.59090 0.59603 0.59833 0.60028 0.60722 0.61028 0.61132 0.61667 0.62088 0.62870 0.63501 0.64211 0.65260 0.65871 0.66004 0.66600 0.67335 0.67736 0.67794 0.68209 0.69540 0.70566 0.71024 0.71069 0.72933 0.73385 0.74217 0.76099 0.77490 0.78052 0.78994 0.79988 0.80620 0.81073 0.82319 0.82785 0.83359 0.83642 0.84039 0.84277 0.84812 0.85422 0.85969 0.86184 0.86399 0.86656 0.86814 0.86993 0.87362 0.88035 0.88843 0.88977 0.89988 0.90258 0.90642 0.91528 0.91827 0.92196 0.92791 0.93556 0.94118 0.94364 0.95850 0.96493 0.96918 0.98073 0.99506 0.99825 1.01038 1.02655 1.04481 1.04763 1.04921 1.07402 1.07987 1.08294 1.09422 1.10367 1.11600 1.13822 1.14774 1.16219 1.17918 1.18841 1.20173 1.21163 1.24429 1.25231 1.25467 1.25926 1.26680 1.27269 1.28722 1.30078 1.30756 1.31170 1.31477 1.32998 1.34046 1.35116 1.35621 1.35881 1.36850 1.39996 1.40230 1.41376 1.41683 1.42728 1.43011 1.43508 1.43793 1.44753 1.46893 1.47791 1.48837 1.51573 1.52300 1.53025 1.55631 1.55894 1.56481 1.58823 1.62821 1.63801 1.64852 1.65616 1.65700 1.66212 1.67281 1.68958 1.72575 1.74273 1.75388 1.76478 1.78341 1.79152 1.79646 1.80454 1.81373 1.83389 1.83949 1.84314 1.84942 1.85110 1.87028 1.87897 1.88707 1.89117 1.90852 1.90907 1.91338 1.91961 1.92810 1.93164 1.93307 1.93426 1.93998 1.97402 1.97632 1.99292 2.00036 2.00412 2.01053 2.01911 2.02510 2.03683 2.04046 2.04364 2.04402 2.04616 2.05147 2.05458 2.06425 2.07121 2.07331 2.08041 2.09276 2.09542 2.10017 2.10220 2.11370 2.12367 2.13009 2.14242 2.15994 2.16791 2.17260 2.18500 2.19985 2.21077 2.22965 2.23982 2.24618 2.25352 2.26999 2.27944 2.28542 2.29877 2.30396 2.31048 2.32066 2.32657 2.34296 2.34341 2.34976 2.35741 2.37772 2.38066 2.38785 2.39277 2.40712 2.41430 2.42950 2.43378 2.44102 2.45437 2.45529 2.46417 2.46670 2.46934 2.47212 2.47469 2.48548 2.49228 2.50472 2.51322 2.52075 2.53403 2.54621 2.55037 2.56710 2.58096 2.58521 2.59516 2.61625 2.63026 2.63819 2.65333 2.66495 2.67018 2.67082 2.68164 2.68349 2.70936 2.71935 2.72588 2.72783 2.73121 2.73571 2.73802 2.74672 2.74947 2.75371 2.76630 2.77091 2.77942 2.79616 2.80567 2.81877 2.82636 2.83389 2.84380 2.85243 2.85798 2.87655 2.87818 2.88232 2.88401 2.91747 2.93564 2.95056 2.96425 2.98024 3.03325 3.04793 3.06120 3.07676 3.09819 3.13635 3.14269 3.17933 3.19337 3.22490 3.23348 3.23463 3.25036 3.25832 3.26720 3.28821 3.30535 3.33929 3.34983 3.36293 3.37303 3.37868 3.37922 3.42409 3.46252 3.46457 3.48103 3.51603 3.51670 3.54884 3.58285 3.59860 3.63983 3.71609 3.79764 4.00422 4.05094 4.09238 4.12050 4.13367 4.16160 4.18360 4.18757 4.22624 4.24214 4.30606 4.31038 4.32192 4.34479 4.39605 4.41501 4.42263 4.52930 4.59131 4.59293 4.61565 4.67867 4.69718 4.73720 4.75891 5.04950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.542712 -0.542696 -0.453249 -0.575521 -0.533231 -0.650953 -0.637577 0.089627 0.096148 -0.321772 0.385583 0.378492 -0.226740 -0.191235 0.090975 0.062763 0.062793 0.449465 -0.172262 -0.172300 0.048725 0.049274 0.046758 -0.344379 -0.344524 0.598237 0.123768 0.136127 0.112743 0.106629 0.113338 0.113316 0.086147 0.086147 0.120629 0.119865 0.120241 0.119816 0.104557 0.122959 0.124531 0.124595 0.124284 0.124304 0.122789 0.286446 0.286988 0.284969 0.285125 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9743 -2.3578 1.0011 3.9253 -166.3875 -132.1252 -143.0441 4.3678 9.0629 -2.9193 -19.2019 15.0604 4.1415 4.3678 9.0629 -2.9193 -192.5225 -57.7670 -16.2258 1.5125 21.0265 -37.4023 -25.6524 -14.2272 8.3037 7.2415 -9263.4842 -3942.3798 -961.5999 657.6454 555.7851 997.3274 146.0201 69.3641 248.5823 -2416.7603 -1700.7605 -888.0535 -63.4870 97.5522 322.2647 0 -1162.1368101 2.32E-9 6.056E-7 -14.2761538,11.197068,3.0790858,3.2473331,6.7380322,-2.1704594 C01 [X(C19H23N5O2)] -1.1701909 -0.9276328 0.3938813 -0.000000475 -0.000000219 0.000000400 0.000000292 -0.000000377 -0.000000644 -0.000000037 -0.000000666 -0.000000282 -0.000000044 0.000000589 0.000000366 0.000000493 0.000000981 0.000000064 -0.000000330 0.000000220 0.000000611 0.000000271 0.000000770 0.000000138 -0.000000041 -0.000000298 -0.000000104 0.000000042 0.000000419 0.000000180 0.000000111 0.000000828 0.000000331 -0.000000150 -0.000000071 0.000000218 0.000000278 -0.000000050 -0.000000362 -0.000000160 0.000000247 0.000000375 0.000000251 0.000000254 -0.000000172 0.000000165 0.000000821 0.000000332 -0.000000112 -0.000000660 -0.000000417 -0.000000323 -0.000000978 -0.000000231 -0.000000086 0.000000674 0.000000452 -0.000000093 -0.000001056 -0.000000460 -0.000000276 -0.000001269 -0.000000514 -0.000000627 -0.000000036 0.000000794 0.000000599 -0.000000258 -0.000000865 0.000000469 0.000001034 0.000000092 -0.000000855 -0.000000296 0.000000907 0.000000720 -0.000000498 -0.000001232 0.000000235 0.000000759 0.000000150 -0.000000028 0.000000896 0.000000617 0.000000338 0.000001042 0.000000219 -0.000000303 0.000000435 0.000000656 0.000000411 0.000000339 -0.000000323 0.000000125 -0.000000403 -0.000000389 -0.000000334 -0.000001046 -0.000000230 -0.000000075 -0.000001179 -0.000000635 -0.000000369 -0.000001582 -0.000000524 -0.000000510 0.000000257 0.000000801 -0.000000733 -0.000000025 0.000000914 0.000000506 -0.000000185 -0.000000776 0.000000738 0.000000097 -0.000000892 0.000000602 0.000001186 -0.000000052 -0.000001004 -0.000000156 0.000001176 -0.000000979 -0.000000592 0.000000874 -0.000000750 -0.000000316 0.000000757 0.000000795 -0.000000518 -0.000001340 0.000000569 -0.000000799 -0.000001222 0.000000906 -0.000000408 -0.000001416 -0.000000316 0.000000255 0.000000620 -0.000000463 0.000000164 0.000000664 0.000000107 0.000000681 0.000000317 0.000000448 0.000000993 0.000000057 330.23559999999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0654,-2.6922,.4178;1.9527,1.9586,-.1221;3.2986,-.3885,-.3155;-4.407,.6446,-1.2434;-4.6849,2.2629,.5126;-2.9748,-1.148,-1.0474;-5.8565,2.4278,-1.4771;1.9579,-.366,.1661;-.6827,-.3183,1.1087;-2.1103,-.2936,1.6476;1.3244,-1.5623,.5452;1.2609,.8553,.2614;.0031,-1.5336,1.0189;-.0592,.8742,.7264;-3.1096,.4439,.7873;4.4338,-.3991,.4701;3.674,-.403,-1.6439;-3.4901,-.0031,-.5088;5.5333,-.4203,-.3604;5.0506,-.4232,-1.7033;1.4809,-3.9542,.7817;1.307,3.2412,-.0558;-3.763,1.5876,1.2183;2.5254,-5.0256,.5327;2.305,4.2771,-.5375;-4.9579,1.7432,-.6983;-2.4415,-1.3279,1.8037;-2.1031,.1754,2.6392;-.4896,-2.447,1.3283;-.6084,1.8045,.7933;4.3515,-.3901,1.5467;2.9251,-.3978,-2.4218;6.5664,-.4323,-.0406;5.6437,-.4384,-2.6076;1.1843,-3.9311,1.8376;.5825,-4.131,.1774;.4103,3.234,-.6876;.9963,3.443,.9767;-3.5345,1.9878,2.2065;2.119,-6.0054,.799;2.8165,-5.0468,-.5212;3.4183,-4.8455,1.1378;3.1959,4.2828,.0967;2.6109,4.0724,-1.5672;1.8498,5.271,-.5031;-2.0798,-1.4801,-.7174;-3.158,-1.2906,-2.0308;-6.2765,1.9086,-2.2341;-6.467,3.0652,-.9873; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.23559999999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;3;4;5;6;7;1;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0654,-2.6922,.4178;1.9527,1.9586,-.1221;3.2986,-.3885,-.3155;-4.407,.6446,-1.2434;-4.6849,2.2629,.5126;-2.9748,-1.148,-1.0474;-5.8565,2.4278,-1.4771;1.9579,-.366,.1661;-.6827,-.3183,1.1087;-2.1103,-.2936,1.6476;1.3244,-1.5623,.5452;1.2609,.8553,.2614;.0031,-1.5336,1.0189;-.0592,.8742,.7264;-3.1096,.4439,.7873;4.4338,-.3991,.4701;3.674,-.403,-1.6439;-3.4901,-.0031,-.5088;5.5333,-.4203,-.3604;5.0506,-.4232,-1.7033;1.4809,-3.9542,.7817;1.307,3.2412,-.0558;-3.763,1.5876,1.2183;2.5254,-5.0256,.5327;2.305,4.2771,-.5375;-4.9579,1.7432,-.6983;-2.4415,-1.3279,1.8037;-2.1031,.1754,2.6392;-.4896,-2.447,1.3283;-.6084,1.8045,.7933;4.3515,-.3901,1.5467;2.9251,-.3978,-2.4218;6.5664,-.4323,-.0406;5.6437,-.4384,-2.6076;1.1843,-3.9311,1.8376;.5825,-4.131,.1774;.4103,3.234,-.6876;.9963,3.443,.9767;-3.5345,1.9878,2.2065;2.119,-6.0054,.799;2.8165,-5.0468,-.5212;3.4183,-4.8455,1.1378;3.1959,4.2828,.0967;2.6109,4.0724,-1.5672;1.8498,5.271,-.5031;-2.0798,-1.4801,-.7174;-3.158,-1.2906,-2.0308;-6.2765,1.9086,-2.2341;-6.467,3.0652,-.9873; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 17 19 19 20 21 21 21 22 22 22 23 24 24 24 25 25 25 11 21 12 22 8 16 17 18 26 23 26 18 46 47 26 48 49 11 12 10 13 14 15 27 28 13 14 29 30 18 23 19 31 20 32 20 33 34 24 35 36 25 37 38 39 40 41 42 43 44 45 1.3572 1.4376 1.3576 1.4374 1.4247 1.3806 1.3805 1.3415 1.3445 1.3431 1.3456 1.3662 1.01 1.0105 1.3721 1.0094 1.0094 1.4058 1.4095 1.5261 1.3983 1.3989 1.5108 1.0972 1.0969 1.404 1.3998 1.083 1.0824 1.4228 1.3859 1.378 1.0798 1.378 1.0798 1.427 1.0816 1.0816 1.5169 1.097 1.0971 1.5169 1.097 1.097 1.0904 1.0937 1.0936 1.0936 1.0936 1.0936 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 11 12 8 8 16 18 23 18 18 46 26 26 48 3 3 11 10 10 13 9 9 9 15 15 27 1 1 8 2 2 8 9 9 11 9 9 12 10 10 18 3 3 19 3 3 20 4 4 6 16 16 20 17 17 19 1 1 1 24 24 35 2 2 2 25 25 37 5 5 15 21 21 21 40 40 41 22 22 22 43 43 44 4 4 5 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 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107.4071 109.5618 109.5621 111.0627 111.0735 108.1619 125.1069 115.8177 119.074 109.69 110.8063 110.7948 108.4352 108.4319 108.6142 110.8181 110.8075 109.6849 108.6088 108.424 108.4282 126.6726 116.4808 116.8065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 21 21 11 11 11 22 22 12 12 12 16 16 17 17 8 8 17 17 8 8 16 16 26 26 18 18 26 26 23 23 46 46 47 47 48 48 49 49 3 3 12 12 3 3 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 9 9 27 27 28 28 1 1 8 8 2 2 8 8 10 10 23 23 10 10 18 18 3 3 31 31 3 3 32 32 16 16 33 33 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 21 21 21 12 12 22 22 22 8 8 8 8 16 16 16 16 17 17 17 17 18 18 26 26 23 23 26 26 18 18 18 18 26 26 26 26 11 11 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179.3714 178.5182 -1.5684 -0.5178 179.3955 66.1647 -116.078 -56.7927 120.9646 -172.1346 5.6227 -179.6947 1.0364 0.2344 -179.0345 -179.4747 0.6131 0.6094 -179.3027 178.1037 0.6942 0.1837 -177.2258 -178.1326 1.417 -0.2052 179.3445 -0.0193 179.9769 -179.991 0.0052 -0.0311 179.971 179.9898 -0.0081 0.0312 -179.971 -179.965 0.0328 179.95 -60.3617 60.2729 60.1763 179.8647 -59.5007 -60.2678 59.4205 -179.9449 -60.3768 60.2673 179.9445 179.8374 -59.5185 60.1588 59.4156 -179.9403 -60.2631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00127 0.00208 0.00255 0.00257 0.00361 0.00377 0.00462 0.00594 0.00822 0.00977 0.01041 0.01060 0.01201 0.01220 0.01279 0.01316 0.01388 0.01404 0.01525 0.01582 0.01735 0.01834 0.02010 0.02028 0.02105 0.02207 0.02292 0.02331 0.02517 0.03203 0.03332 0.03852 0.03982 0.04389 0.04396 0.04525 0.04527 0.04817 0.04842 0.04861 0.05081 0.05224 0.05338 0.05496 0.06297 0.06304 0.08796 0.09354 0.09923 0.09953 0.10361 0.10426 0.11324 0.11780 0.11838 0.11936 0.12067 0.12080 0.12153 0.12491 0.12580 0.12594 0.12882 0.13269 0.13499 0.13538 0.13848 0.15521 0.16636 0.16643 0.18328 0.18553 0.18864 0.19046 0.19243 0.19801 0.20752 0.20949 0.21675 0.21722 0.22340 0.22398 0.22838 0.23089 0.23985 0.24016 0.24755 0.26445 0.27250 0.28711 0.29869 0.30280 0.31135 0.31764 0.31922 0.31989 0.32664 0.32671 0.32880 0.33020 0.33818 0.34085 0.34088 0.34220 0.34228 0.34674 0.34760 0.34814 0.35018 0.35655 0.35966 0.36533 0.36762 0.36998 0.37238 0.37468 0.37544 0.37665 0.38688 0.38837 0.39434 0.39834 0.40571 0.40702 0.43982 0.44502 0.45230 0.46223 0.47009 0.47486 0.47512 0.47840 0.48071 0.48966 0.49545 0.51428 0.53163 0.54541 0.54828 0.55599 0.59028 Angle between quadratic step and forces= 78.79 degrees. 1 2 0.00001348 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.56466 2.71666 2.56541 2.71638 2.69236 2.60889 2.60885 2.53516 2.54075 2.53808 2.54290 2.58169 1.90865 1.90951 2.59286 1.90755 1.90758 2.65653 2.66355 2.88397 2.64247 2.64350 2.85502 2.07349 2.07291 2.65308 2.64517 2.04662 2.04537 2.68870 2.61903 2.60407 2.04058 2.60408 2.04058 2.69670 2.04389 2.04389 2.86649 2.07305 2.07324 2.86646 2.07303 2.07312 2.06051 2.06679 2.06655 2.06656 2.06659 2.06659 2.06682 2.07720 2.07507 2.19143 2.19115 1.90060 2.04042 2.00194 2.07257 2.01928 2.01765 2.02810 2.02163 2.02307 2.09645 2.09657 2.09016 2.08924 2.09395 2.09988 2.01040 1.89373 1.89646 1.91933 1.88640 1.85085 2.02316 2.16833 2.09170 2.01873 2.16943 2.09502 2.09561 2.08468 2.10282 2.09394 2.08248 2.10676 2.14390 2.13834 2.00035 1.88941 2.09965 2.29413 1.88943 2.09967 2.29408 2.03366 2.12928 2.11942 1.87268 2.19452 2.21599 1.87265 2.19455 2.21598 1.87393 1.91255 1.91239 1.93806 1.93867 1.88824 1.87461 1.91221 1.91222 1.93841 1.93860 1.88778 2.18353 2.02140 2.07823 1.91445 1.93393 1.93373 1.89255 1.89249 1.89568 1.93414 1.93396 1.91436 1.89558 1.89236 1.89243 2.21085 2.03297 2.03866 -3.13748 0.00292 3.13785 -1.03869 1.03058 3.13930 -0.00089 3.14062 -1.03529 1.03312 -1.45522 1.68895 1.68668 -1.45233 -3.14132 -0.00016 0.00000 3.14117 -3.14151 -0.00024 0.00034 -3.14157 3.09715 -0.00133 -0.00058 3.09931 0.00193 -3.13203 0.00033 -3.09943 2.76135 -0.42309 0.24476 -2.93969 0.36322 -2.81586 2.82761 -0.35146 -0.00104 -3.14149 3.13799 -0.00246 -0.00611 3.13413 3.13805 -0.00489 -2.26214 -0.10255 1.90241 0.89618 3.05577 -1.22246 -3.12316 0.00581 0.00166 3.13062 3.11573 -0.02737 -0.00904 3.13104 1.15479 -2.02594 -0.99122 2.11123 -3.00432 0.09813 -3.13626 0.01809 0.00409 -3.12474 -3.13242 0.01070 0.01064 -3.12942 3.10850 0.01212 0.00321 -3.09317 -3.10900 0.02473 -0.00358 3.13015 -0.00034 3.14119 -3.14144 0.00009 -0.00054 3.14109 3.14141 -0.00014 0.00054 -3.14109 -3.14098 0.00057 3.14072 -1.05351 1.05196 1.05028 3.13923 -1.03848 -1.05187 1.03708 -3.14063 -1.05377 1.05186 3.14062 3.13875 -1.03879 1.04997 1.03700 -3.14055 -1.05179 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.335782 5.845014 7.816638 7.265168 8.048387 8.271603 5.677618 6.344366 7.160440 6.933192 4.519860 7.213076 4.948487 7.039954 6.306637 6.068207 7.505378 6.780752 6.641498 9.321478 2.148203 6.930663 10.370552 1.093717 7.669978 8.202553 7.173835 8.270097 4.442966 6.519774 6.080534 7.415323 7.170755 9.518402 9.511338 2.501116 2.501969 6.863836 11.354506 10.362971 10.368004 1.774313 1.774363 0.000000 4.465568 5.332960 5.502783 3.194755 4.723250 1.010014 5.487398 4.280806 2.576183 2.646111 3.631768 4.191966 2.712227 3.421979 2.650697 6.708693 5.926647 2.052782 7.694801 7.275432 4.587776 5.847946 3.998852 5.944896 7.238998 4.321283 2.551454 3.742714 2.765696 3.903289 6.904775 5.396806 8.735764 8.019454 4.815668 3.862114 5.331403 6.047240 4.763576 6.356777 6.060854 6.708024 7.855322 7.318117 7.814374 0.000000 5.936684 6.349807 6.741192 2.434166 4.629026 1.010469 4.627652 5.643935 4.114529 3.952483 5.176990 5.420861 4.399080 4.678750 3.309453 8.042696 6.900266 2.021047 8.893011 8.260776 6.043533 6.661378 4.382582 7.267898 7.941841 3.770919 3.901011 5.007061 4.443131 4.904647 8.366681 6.160669 9.963017 8.861690 6.386903 5.189878 5.916822 6.979273 5.370728 7.621265 7.216773 8.119412 8.715535 7.890307 8.394431 1.709747 0.000000 9.888745 8.496040 10.031949 2.464580 3.194184 4.653172 1.009433 8.873579 6.886500 6.105208 8.805964 8.009281 7.865313 6.963338 4.615513 11.284879 10.232489 3.794066 12.182134 11.576770 10.180589 8.001873 4.282451 11.541710 9.062503 2.030917 6.440910 6.646005 8.071569 6.426701 11.512221 9.488076 13.237475 12.154815 10.312340 9.451817 6.990042 8.096677 5.219516 11.929596 11.575543 12.287236 10.039647 9.171283 8.963162 5.603128 4.472290 0.000000 10.388702 8.536131 10.380146 3.188849 2.463611 5.472693 1.009446 9.169727 7.021401 6.099586 9.190718 8.134101 8.187557 6.985473 4.614405 11.530574 10.737800 4.301798 12.511952 12.055607 10.750406 7.831641 3.789415 12.191616 8.866712 2.026958 6.579811 6.367576 8.454391 6.251647 11.636150 10.112488 13.527719 12.711082 10.745784 10.140864 6.885893 7.726620 4.467754 12.616940 12.337163 12.838038 9.799444 9.152047 8.617978 6.322969 5.568854 1.711297 0.000000 0.3040366 0.1148186 0.0922232 1 -1162.13681006 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.86D-14 1.00D-09 XBig12= 2.62D+02 5.83D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.86D-14 1.00D-09 XBig12= 4.06D+01 9.03D-01. 147 vectors produced by pass 2 Test12= 3.86D-14 1.00D-09 XBig12= 2.94D-01 5.52D-02. 147 vectors produced by pass 3 Test12= 3.86D-14 1.00D-09 XBig12= 9.25D-04 3.40D-03. 147 vectors produced by pass 4 Test12= 3.86D-14 1.00D-09 XBig12= 1.59D-06 9.29D-05. 106 vectors produced by pass 5 Test12= 3.86D-14 1.00D-09 XBig12= 1.43D-09 2.81D-06. 24 vectors produced by pass 6 Test12= 3.86D-14 1.00D-09 XBig12= 1.36D-12 1.13D-07. 3 vectors produced by pass 7 Test12= 3.86D-14 1.00D-09 XBig12= 1.54D-15 4.66D-09. 1 vectors produced by pass 8 Test12= 3.86D-14 1.00D-09 XBig12= 2.86D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 869 with 150 vectors. Isotropic polarizability for W= 0.000000 315.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT44644.400S 2021-10-11T21:07:08.000 -14.31929 -14.31584 -10.28325 -10.27037 -10.26100 -10.26040 -10.24397 -10.24337 -10.22607 -10.22539 -10.21034 -10.20074 -10.19958 -10.19956 -10.19113 -10.18898 -10.18617 -10.18151 -10.18124 -10.16747 -10.16703 -1.07192 -1.06877 -0.99565 -0.97859 -0.93700 -0.88843 -0.86438 -0.85599 -0.81408 -0.78340 -0.78125 -0.76537 -0.73024 -0.72726 -0.71470 -0.68573 -0.65658 -0.64699 -0.63228 -0.62538 -0.59919 -0.58238 -0.56471 -0.56444 -0.55596 -0.54407 -0.53710 -0.52319 -0.50918 -0.50228 -0.49932 -0.48572 -0.48301 -0.46817 -0.46118 -0.45532 -0.44086 -0.43606 -0.42286 -0.42031 -0.41569 -0.40919 -0.40657 -0.40105 -0.39761 -0.39136 -0.39073 -0.39059 -0.38513 -0.38228 -0.37837 -0.36948 -0.36415 -0.35912 -0.35566 -0.33739 -0.33502 -0.33070 -0.31331 -0.31029 -0.29701 -0.25273 -0.24797 -0.23926 -0.23038 -0.22609 -0.21367 -0.20854 -0.01694 -0.00954 0.00923 0.01286 0.04031 0.08534 0.08764 0.09372 0.10342 0.10482 0.10951 0.11870 0.12357 0.12582 0.13050 0.13603 0.14359 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0.98073 0.99506 0.99825 1.01038 1.02655 1.04481 1.04763 1.04921 1.07402 1.07987 1.08294 1.09422 1.10367 1.11600 1.13822 1.14774 1.16219 1.17918 1.18841 1.20173 1.21163 1.24429 1.25231 1.25467 1.25926 1.26680 1.27269 1.28722 1.30078 1.30756 1.31170 1.31477 1.32998 1.34046 1.35116 1.35621 1.35881 1.36850 1.39996 1.40230 1.41376 1.41683 1.42728 1.43011 1.43508 1.43793 1.44753 1.46893 1.47791 1.48837 1.51573 1.52300 1.53025 1.55631 1.55894 1.56481 1.58823 1.62821 1.63801 1.64852 1.65616 1.65700 1.66212 1.67281 1.68958 1.72575 1.74273 1.75388 1.76478 1.78341 1.79152 1.79646 1.80454 1.81373 1.83389 1.83949 1.84314 1.84942 1.85110 1.87028 1.87897 1.88707 1.89117 1.90852 1.90907 1.91338 1.91961 1.92810 1.93164 1.93307 1.93426 1.93998 1.97402 1.97632 1.99292 2.00036 2.00412 2.01053 2.01911 2.02510 2.03683 2.04046 2.04364 2.04402 2.04616 2.05147 2.05458 2.06425 2.07121 2.07331 2.08041 2.09276 2.09542 2.10017 2.10220 2.11370 2.12367 2.13009 2.14242 2.15994 2.16791 2.17260 2.18500 2.19985 2.21077 2.22965 2.23982 2.24618 2.25352 2.26999 2.27944 2.28542 2.29877 2.30396 2.31048 2.32066 2.32657 2.34296 2.34341 2.34976 2.35741 2.37772 2.38066 2.38785 2.39277 2.40712 2.41430 2.42950 2.43378 2.44102 2.45437 2.45529 2.46417 2.46670 2.46934 2.47212 2.47469 2.48548 2.49228 2.50472 2.51322 2.52075 2.53403 2.54621 2.55037 2.56710 2.58096 2.58521 2.59516 2.61625 2.63026 2.63819 2.65333 2.66495 2.67018 2.67082 2.68164 2.68349 2.70936 2.71935 2.72588 2.72783 2.73121 2.73571 2.73802 2.74672 2.74947 2.75371 2.76630 2.77091 2.77942 2.79616 2.80567 2.81877 2.82636 2.83389 2.84380 2.85243 2.85798 2.87655 2.87818 2.88232 2.88401 2.91747 2.93564 2.95056 2.96425 2.98024 3.03325 3.04793 3.06120 3.07676 3.09819 3.13635 3.14269 3.17933 3.19337 3.22490 3.23348 3.23463 3.25036 3.25832 3.26720 3.28821 3.30535 3.33929 3.34983 3.36293 3.37303 3.37868 3.37922 3.42409 3.46252 3.46457 3.48103 3.51603 3.51670 3.54884 3.58285 3.59860 3.63983 3.71609 3.79764 4.00422 4.05094 4.09238 4.12050 4.13367 4.16160 4.18360 4.18757 4.22624 4.24214 4.30606 4.31038 4.32192 4.34479 4.39605 4.41501 4.42263 4.52930 4.59131 4.59293 4.61565 4.67867 4.69718 4.73720 4.75891 5.04950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.542713 -0.542696 -0.453250 -0.575522 -0.533231 -0.650953 -0.637577 0.089627 0.096149 -0.321772 0.385583 0.378492 -0.226739 -0.191235 0.090975 0.062763 0.062793 0.449466 -0.172262 -0.172299 0.048725 0.049274 0.046757 -0.344379 -0.344524 0.598237 0.123768 0.136127 0.112742 0.106629 0.113338 0.113316 0.086147 0.086147 0.120629 0.119865 0.120241 0.119816 0.104557 0.122959 0.124531 0.124595 0.124284 0.124304 0.122789 0.286446 0.286988 0.284969 0.285125 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N N C C C C C C C C C C C C C C C C C C C -0.542713 -0.542696 -0.453250 -0.575522 -0.533231 -0.077518 -0.067483 0.089627 0.096149 -0.061877 0.385583 0.378492 -0.113997 -0.084606 0.090975 0.176101 0.176108 0.449466 -0.086115 -0.086152 0.289218 0.289332 0.151314 0.027706 0.026853 0.598237 0.00000 361.350 -54.198 322.723 -3.414 -2.454 261.191 389.184 -57.200 368.631 -4.812 4.690 315.762 -0.0006 -0.0002 0.0003 2.5098 4.4243 7.8730 15.4237 27.8961 29.1778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2866 27.7045 29.1496 33.0774 36.3437 56.1692 72.0530 73.5641 98.8799 102.8589 107.0713 108.8026 143.2961 190.8800 202.2847 219.4764 226.7317 247.3739 261.1127 262.1802 270.8114 292.9868 304.0161 319.4924 322.6033 342.4525 386.5473 422.2802 432.7265 445.8975 451.8311 462.2740 469.9568 501.5227 527.3588 557.2781 569.7794 584.7076 612.6206 622.3042 626.8753 627.7281 669.3803 686.5532 694.4506 699.6076 734.9080 735.7476 744.5604 778.1697 794.0659 811.2397 823.8789 828.6523 834.8612 851.0242 854.3755 869.2518 878.0296 882.9259 915.9606 936.7455 936.9968 982.0978 996.8217 1014.2159 1028.5856 1035.5976 1061.0362 1064.8195 1089.8622 1093.4867 1126.0697 1128.2218 1137.1831 1157.3074 1174.5813 1181.9570 1182.3557 1191.6100 1203.5263 1232.5093 1276.3621 1285.1830 1307.6404 1308.3209 1317.0376 1324.5291 1341.8157 1351.1659 1354.2005 1359.0688 1364.7791 1390.8504 1404.5730 1412.6464 1432.0807 1436.2478 1439.0606 1469.8203 1477.0024 1484.0493 1489.2952 1489.6749 1497.4282 1502.5737 1503.0813 1516.0288 1532.2133 1532.5880 1559.1598 1569.7381 1592.4862 1624.5256 1630.1476 1640.4871 1644.6515 1653.4951 3027.3463 3027.6837 3031.6996 3057.2935 3057.4567 3071.4508 3071.6591 3071.9515 3134.9953 3135.4056 3135.7323 3135.8746 3145.0672 3224.0521 3232.1167 3241.0300 3253.4801 3275.1149 3279.9485 3578.6968 3594.4862 3699.3836 3718.8876 4.8320 3.4531 5.3496 4.2255 4.5091 4.6905 5.0020 4.0248 3.8816 1.9813 1.7078 2.9088 4.4676 4.5255 5.8279 5.3303 4.8365 3.0646 1.2814 1.3031 4.7300 2.4993 4.0164 4.2343 4.8154 2.6165 3.6241 1.6882 2.3022 1.4215 1.4511 3.5455 1.7616 1.9047 1.6910 4.4817 5.2212 5.2424 4.8598 4.1046 3.7947 4.7976 4.3903 5.4691 1.2970 5.2634 2.1874 1.8739 6.8913 4.1962 6.1187 2.2524 1.2855 1.1929 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